Information card for entry 7155211

Structure parameters

• Formula: C17 H16 Br N O3
• Calculated formula: C17 H16 Br N O3
• SMILES: Brc1ccc(C(=O)C[C@H]2[C@H](Cn3c2ccc3)C(=O)OC)cc1
• Title of publication: Isothiourea-catalysed enantioselective pyrrolizine synthesis: synthetic and computational studies.
• Authors of publication: Stark, Daniel G.; Williamson, Patrick; Gayner, Emma R.; Musolino, Stefania F.; Kerr, Ryan W. F.; Taylor, James E.; Slawin, Alexandra M. Z.; O'Riordan, Timothy J C; Macgregor, Stuart A.; Smith, Andrew D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 38
• Pages of publication: 8957 - 8965
• a: 7.5275 ± 0.0014 Å
• b: 13.374 ± 0.003 Å
• c: 15.278 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1538.1 ± 0.5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No